(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 119517
• 分子式: C16H12O4
• 平均质量: 268.26408
• 单一同位素质量: 268.07355886
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8-
• InChIKey: CVEOFOQULTXCSE-NVNXTCNLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
• 别名: (Z)-6-hydroxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one; (2Z)-6-hydroxy-2-(4-methoxybenzylidene)-1-benzofuran-3(2H)-one

登记号

• MDL号: MFCD03618719
• PubChem SID: 162107640
• PubChem CID: 732043

理论计算性质

• Acid pKa: 7.6524315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7380128
• LogD (pH = 7.4): 2.5498545
• Log P: 2.7410378
• 摩尔折射率: 75.4904 cm^3
• 极化性: 28.39065 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.936

产品相关信息

• 纯度: 95%
• 分类: Genuine Natural Compounds